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	hartrees
Energy at 0K	-207.834413
Energy at 298.15K	-207.837801
HF Energy	-207.604449
Nuclear repulsion energy	102.076293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3817	3817	27.33	62.74	0.30	0.46
2	A	3153	3153	5.81	79.61	0.40	0.57
3	A	3058	3058	29.13	110.35	0.16	0.27
4	A	2290	2290	1.40	47.83	0.23	0.38
5	A	1521	1521	3.72	11.69	0.68	0.81
6	A	1444	1444	47.12	6.95	0.72	0.84
7	A	1400	1400	1.91	5.94	0.75	0.86
8	A	1249	1249	25.84	3.19	0.66	0.79
9	A	1091	1091	96.54	6.42	0.32	0.48
10	A	1005	1005	26.25	0.48	0.55	0.71
11	A	903	903	18.83	2.23	0.13	0.23
12	A	584	584	2.77	2.00	0.26	0.42
13	A	401	401	88.86	1.04	0.73	0.84
14	A	316	316	86.84	4.79	0.75	0.86
15	A	216	216	9.02	4.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.590	0.038
C2	0.825	0.118	-0.006
O3	-1.507	-0.455	-0.111
H4	-0.714	1.150	0.968
H5	-0.739	1.275	-0.792
H6	-1.412	-1.065	0.626
N7	1.914	-0.282	-0.014

	C1	C2	O3	H4	H5	H6	N7
C1		1.4754	1.4103	1.0953	1.0890	1.9470	2.6351
C2	1.4754		2.4036	2.0943	2.0985	2.6080	1.1600
O3	1.4103	2.4036		2.0905	2.0114	0.9619	3.4269
H4	1.0953	2.0943	2.0905		1.7652	2.3473	3.1503
H5	1.0890	2.0985	2.0114	1.7652		2.8177	3.1732
H6	1.9470	2.6080	0.9619	2.3473	2.8177		3.4762
N7	2.6351	1.1600	3.4269	3.1503	3.1732	3.4762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.026	C1	O3	H6	108.855
C2	C1	O3	112.784	C2	C1	H4	108.198
C2	C1	H5	108.905	O3	C1	H4	112.489
O3	C1	H5	106.472	H4	C1	H5	107.827

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOCH2CN (cyanomethanol)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)